(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

C17H26O5 — CID 57404514

IUPAC(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCOC(C)(C)/C=C/[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/b8-7+/t13-,14+,16+,17-/m0/s1
InChIKeyDLCYYQBRCUDKTK-CSRHPRIWSA-N
MW310.39 g/mol
LogP2.00
Rot. Bonds4

About (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one

(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (PubChem CID 57404514) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
PubChem CID57404514
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCOC(C)(C)/C=C/[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/b8-7+/t13-,14+,16+,17-/m0/s1
InChIKeyDLCYYQBRCUDKTK-CSRHPRIWSA-N
XLogP2.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The IUPAC name of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one (CID 57404514) is (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one.
What is the SMILES notation for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The canonical SMILES for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is COC(C)(C)/C=C/[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O.
What is the InChIKey of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
The InChIKey is DLCYYQBRCUDKTK-CSRHPRIWSA-N. The full InChI is InChI=1S/C17H26O5/c1-11-9-12(18)14-13(10-11)22-17(21-6,16(14,4)19)8-7-15(2,3)20-5/h7-9,13-14,19H,10H2,1-6H3/b8-7+/t13-,14+,16+,17-/m0/s1.
What are the key properties of (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one?
(2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one has a molecular weight of 310.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aS)-3-hydroxy-2-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-3,6-dimethyl-7,7a-dihydro-3aH-1-benzofuran-4-one is sourced from PubChem (CID 57404514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).